N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide

C43H59NO9 — CID 11061603

IUPACN-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCCc3ccc(NC(C)=O)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C43H59NO9/c1-7-37-26(2)19-20-42(53-37)24-35-23-34(52-42)18-13-28(4)39(49-21-9-11-31-14-16-33(17-15-31)44-30(6)45)27(3)10-8-12-32-25-50-40-38(46)29(5)22-36(41(47)51-35)43(32,40)48/h8,10,12-17,22,26-27,34-40,46,48H,7,9,11,18-21,23-25H2,1-6H3,(H,44,45)/b10-8+,28-13+,32-12+/t26-,27-,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1
InChIKeyQDCZIXNDUUOORU-KVRMGRSISA-N
MW733.94 g/mol
LogP6.51
Rot. Bonds7

About N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide

N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide (PubChem CID 11061603) has the molecular formula C43H59NO9 and a molecular weight of 733.94 g/mol. Its IUPAC name is N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide
PubChem CID11061603
Molecular FormulaC43H59NO9
Molecular Weight733.94 g/mol
Exact Mass733.42
IUPAC NameN-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCCc3ccc(NC(C)=O)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C43H59NO9/c1-7-37-26(2)19-20-42(53-37)24-35-23-34(52-42)18-13-28(4)39(49-21-9-11-31-14-16-33(17-15-31)44-30(6)45)27(3)10-8-12-32-25-50-40-38(46)29(5)22-36(41(47)51-35)43(32,40)48/h8,10,12-17,22,26-27,34-40,46,48H,7,9,11,18-21,23-25H2,1-6H3,(H,44,45)/b10-8+,28-13+,32-12+/t26-,27-,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1
InChIKeyQDCZIXNDUUOORU-KVRMGRSISA-N
XLogP6.51
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide (CID 11061603) is N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@H](OCCCc3ccc(NC(C)=O)cc3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide?
The InChIKey is QDCZIXNDUUOORU-KVRMGRSISA-N. The full InChI is InChI=1S/C43H59NO9/c1-7-37-26(2)19-20-42(53-37)24-35-23-34(52-42)18-13-28(4)39(49-21-9-11-31-14-16-33(17-15-31)44-30(6)45)27(3)10-8-12-32-25-50-40-38(46)29(5)22-36(41(47)51-35)43(32,40)48/h8,10,12-17,22,26-27,34-40,46,48H,7,9,11,18-21,23-25H2,1-6H3,(H,44,45)/b10-8+,28-13+,32-12+/t26-,27-,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1.
What are the key properties of N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide?
N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide has a molecular weight of 733.94 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxypropyl]phenyl]acetamide is sourced from PubChem (CID 11061603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).